1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C13H15Br2N3O2S — CID 135472968

IUPAC1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESOc1c(Br)cc(/C=N/NC(=S)NCC2CCCO2)cc1Br
InChIInChI=1S/C13H15Br2N3O2S/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(21)16-7-9-2-1-3-20-9/h4-6,9,19H,1-3,7H2,(H2,16,18,21)/b17-6+
InChIKeyKLNDKKSFSQESDF-UBKPWBPPSA-N
MW437.16 g/mol
LogP2.89
Rot. Bonds4

About 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 135472968) has the molecular formula C13H15Br2N3O2S and a molecular weight of 437.16 g/mol. Its IUPAC name is 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID135472968
Molecular FormulaC13H15Br2N3O2S
Molecular Weight437.16 g/mol
Exact Mass434.93
IUPAC Name1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESOc1c(Br)cc(/C=N/NC(=S)NCC2CCCO2)cc1Br
InChIInChI=1S/C13H15Br2N3O2S/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(21)16-7-9-2-1-3-20-9/h4-6,9,19H,1-3,7H2,(H2,16,18,21)/b17-6+
InChIKeyKLNDKKSFSQESDF-UBKPWBPPSA-N
XLogP2.89
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.16
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N1-(tert-butyl)-2-(3,5-dibromo-4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472967
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135501957
1-Tert-butyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
CID 2725311
1-tert-butyl-3-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
CID 135933859
1-[(3,5-Dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 2725321
1-[(4-Hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4336181
1-[(3,5-Dibromo-4-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 2789866
1-[(3,5-Dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803753
1-[(3,5-Dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 3423485
1-[(3,5-Dibromo-4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3677840
1-Butyl-3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
CID 3957582
(3,5-Dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4117183

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 135472968) is 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is Oc1c(Br)cc(/C=N/NC(=S)NCC2CCCO2)cc1Br.
What is the InChIKey of 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is KLNDKKSFSQESDF-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H15Br2N3O2S/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(21)16-7-9-2-1-3-20-9/h4-6,9,19H,1-3,7H2,(H2,16,18,21)/b17-6+.
What are the key properties of 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 437.16 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 135472968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).